MMsINC Database Search


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MMsINC code: MMs02051213

Type: Neutral
Formula: C₁₇H₁₇N₃S₂

SMILES:

s1c(-c2nnc(SCc3ccc(cc3)C)cc2)c(nc1C)C

InChI:

InChI=1/C17H17N3S2/c1-11-4-6-14(7-5-11)10-21-16-9-8-15(19-20-16)17-12(2)18-13(3)22-17/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2498 kcal/mol

Physical Properties
Molecular Weight: 327.476 g/mol	logS: -5.23333	SlogP: 5.08406	Reactive groups: 0

Topological Properties
Globularity: 0.0276345	Sterimol/B1: 3.6179	Sterimol/B2: 3.61808	Sterimol/B3: 4.4934
Sterimol/B4: 4.71873	Sterimol/L: 20.1698

Surface and Volume Properties
Accessible surface: 596.538	Positive charged surface: 328.549	Negative charged surface: 267.989	Volume: 315.875
Hydrophobic surface: 521.034	Hydrophilic surface: 75.504

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.