MMsINC Database Search


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MMsINC code: MMs02695928

Type: Neutral
Formula: C₂₀H₁₅N₃S

SMILES:

s1c2cc(ccc2nc1-c1ccc(\N=C\c2cccnc2)cc1)C

InChI:

InChI=1/C20H15N3S/c1-14-4-9-18-19(11-14)24-20(23-18)16-5-7-17(8-6-16)22-13-15-3-2-10-21-12-15/h2-13H,1H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6221 kcal/mol

Physical Properties
Molecular Weight: 329.427 g/mol	logS: -5.89617	SlogP: 5.41732	Reactive groups: 0

Topological Properties
Globularity: 0.00914909	Sterimol/B1: 2.74375	Sterimol/B2: 2.74797	Sterimol/B3: 2.86756
Sterimol/B4: 4.85973	Sterimol/L: 21.3271

Surface and Volume Properties
Accessible surface: 608.72	Positive charged surface: 366.531	Negative charged surface: 242.188	Volume: 320.75
Hydrophobic surface: 552.36	Hydrophilic surface: 56.36

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.