MMsINC Database Search


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MMsINC code: MMs01388476

Type: Neutral
Formula: C₂₃H₃₀N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(C(=O)N2CCN(CC2)c2ccccc2)c(N2CCCC2)cc1

InChI:

InChI=1/C23H30N4O3S/c1-24(2)31(29,30)20-10-11-22(26-12-6-7-13-26)21(18-20)23(28)27-16-14-25(15-17-27)19-8-4-3-5-9-19/h3-5,8-11,18H,6-7,12-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.042 kcal/mol

Physical Properties
Molecular Weight: 442.584 g/mol	logS: -3.68896	SlogP: 2.4995	Reactive groups: 0

Topological Properties
Globularity: 0.128031	Sterimol/B1: 2.16576	Sterimol/B2: 3.47722	Sterimol/B3: 5.73427
Sterimol/B4: 10.8229	Sterimol/L: 17.8826

Surface and Volume Properties
Accessible surface: 709.152	Positive charged surface: 513.193	Negative charged surface: 195.959	Volume: 422.625
Hydrophobic surface: 603.428	Hydrophilic surface: 105.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.