MMsINC Database Search


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MMsINC code: MMs03431238

Type: Neutral
Formula: C₂₀H₁₇N₃S

SMILES:

S(C)c1ccc(cc1)C(n1ccnc1)c1nccc2c1cccc2

InChI:

InChI=1/C20H17N3S/c1-24-17-8-6-16(7-9-17)20(23-13-12-21-14-23)19-18-5-3-2-4-15(18)10-11-22-19/h2-14,20H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.932 kcal/mol

Physical Properties
Molecular Weight: 331.443 g/mol	logS: -5.21297	SlogP: 4.8864	Reactive groups: 0

Topological Properties
Globularity: 0.24355	Sterimol/B1: 2.38494	Sterimol/B2: 4.62681	Sterimol/B3: 4.94211
Sterimol/B4: 8.57045	Sterimol/L: 15.4545

Surface and Volume Properties
Accessible surface: 576.221	Positive charged surface: 331.015	Negative charged surface: 234.087	Volume: 323.375
Hydrophobic surface: 496.158	Hydrophilic surface: 80.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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.