MMsINC Database Search


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MMsINC code: MMs01653354

Type: Neutral
Formula: C₂₁H₃₁N₄O₃S+

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)C([n+]2ccc(N(C)C)cc2)C)ccc1C

InChI:

InChI=1/C21H30N4O3S/c1-7-25(8-2)29(27,28)20-15-18(10-9-16(20)3)22-21(26)17(4)24-13-11-19(12-14-24)23(5)6/h9-15,17H,7-8H2,1-6H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.964 kcal/mol

Physical Properties
Molecular Weight: 419.57 g/mol	logS: -2.97586	SlogP: 2.67422	Reactive groups: 0

Topological Properties
Globularity: 0.0827547	Sterimol/B1: 2.50976	Sterimol/B2: 2.51318	Sterimol/B3: 6.91104
Sterimol/B4: 7.8045	Sterimol/L: 18.8073

Surface and Volume Properties
Accessible surface: 710.974	Positive charged surface: 510.827	Negative charged surface: 200.146	Volume: 412
Hydrophobic surface: 558.964	Hydrophilic surface: 152.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.