MMsINC Database Search


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MMsINC code: MMs00975086

Type: Neutral
Formula: C₂₃H₃₀N₂O₃S

SMILES:

S(=O)(=O)(N(CCC)c1ccc(cc1)C(C)C)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C23H30N2O3S/c1-5-14-25(20-9-7-18(8-10-20)17(3)4)29(27,28)21-11-12-22-19(16-21)13-15-24(22)23(26)6-2/h7-12,16-17H,5-6,13-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.848 kcal/mol

Physical Properties
Molecular Weight: 414.57 g/mol	logS: -5.64474	SlogP: 4.71437	Reactive groups: 0

Topological Properties
Globularity: 0.0906219	Sterimol/B1: 2.29532	Sterimol/B2: 2.33755	Sterimol/B3: 6.88104
Sterimol/B4: 9.56435	Sterimol/L: 17.0101

Surface and Volume Properties
Accessible surface: 691.699	Positive charged surface: 453.186	Negative charged surface: 238.513	Volume: 409
Hydrophobic surface: 525.216	Hydrophilic surface: 166.483

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.