MMsINC Database Search


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MMsINC code: MMs02704310

Type: Neutral
Formula: C₁₀H₁₀N₂S

SMILES:

s1ccnc1Nc1cc(ccc1)C

InChI:

InChI=1/C10H10N2S/c1-8-3-2-4-9(7-8)12-10-11-5-6-13-10/h2-7H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2731 kcal/mol

Physical Properties
Molecular Weight: 190.27 g/mol	logS: -2.95049	SlogP: 3.19512	Reactive groups: 0

Topological Properties
Globularity: 0.0411434	Sterimol/B1: 1.99849	Sterimol/B2: 2.25131	Sterimol/B3: 3.16322
Sterimol/B4: 6.62585	Sterimol/L: 12.1382

Surface and Volume Properties
Accessible surface: 384.275	Positive charged surface: 230.248	Negative charged surface: 154.026	Volume: 183.375
Hydrophobic surface: 333.816	Hydrophilic surface: 50.459

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