MMsINC Database Search


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MMsINC code: MMs01390230

Type: Neutral
Formula: C₁₆H₁₇N₃S

SMILES:

s1c2ncnc(NC(CCc3ccccc3)C)c2cc1

InChI:

InChI=1/C16H17N3S/c1-12(7-8-13-5-3-2-4-6-13)19-15-14-9-10-20-16(14)18-11-17-15/h2-6,9-12H,7-8H2,1H3,(H,17,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6076 kcal/mol

Physical Properties
Molecular Weight: 283.399 g/mol	logS: -5.01874	SlogP: 4.12447	Reactive groups: 0

Topological Properties
Globularity: 0.0870099	Sterimol/B1: 2.36582	Sterimol/B2: 2.42134	Sterimol/B3: 5.0717
Sterimol/B4: 7.85223	Sterimol/L: 15.7076

Surface and Volume Properties
Accessible surface: 532.675	Positive charged surface: 305.508	Negative charged surface: 221.204	Volume: 281.25
Hydrophobic surface: 440.495	Hydrophilic surface: 92.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.