MMsINC Database Search


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MMsINC code: MMs01307400

Type: Neutral
Formula: C₁₈H₁₇N₃S

SMILES:

S(c1ccccc1Nc1nc(cc(n1)C)C)c1ccccc1

InChI:

InChI=1/C18H17N3S/c1-13-12-14(2)20-18(19-13)21-16-10-6-7-11-17(16)22-15-8-4-3-5-9-15/h3-12H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.803 kcal/mol

Physical Properties
Molecular Weight: 307.421 g/mol	logS: -5.98184	SlogP: 4.98824	Reactive groups: 0

Topological Properties
Globularity: 0.0609963	Sterimol/B1: 3.05071	Sterimol/B2: 3.0651	Sterimol/B3: 4.32424
Sterimol/B4: 6.93313	Sterimol/L: 16.6966

Surface and Volume Properties
Accessible surface: 574.058	Positive charged surface: 337.534	Negative charged surface: 236.524	Volume: 303.625
Hydrophobic surface: 507.226	Hydrophilic surface: 66.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.