MMsINC Database Search


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MMsINC code: MMs01113740

Type: Neutral
Formula: C₁₈H₂₁N₃S

SMILES:

S=C(NCc1ccccc1)N\N=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H21N3S/c1-14(2)17-10-8-16(9-11-17)13-20-21-18(22)19-12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H2,19,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.674 kcal/mol

Physical Properties
Molecular Weight: 311.453 g/mol	logS: -5.9188	SlogP: 4.0746	Reactive groups: 0

Topological Properties
Globularity: 0.0627538	Sterimol/B1: 2.37477	Sterimol/B2: 4.1149	Sterimol/B3: 4.87376
Sterimol/B4: 7.98413	Sterimol/L: 14.0817

Surface and Volume Properties
Accessible surface: 619.554	Positive charged surface: 363.954	Negative charged surface: 255.6	Volume: 324.625
Hydrophobic surface: 447.723	Hydrophilic surface: 171.831

Pharmacophoric Properties
Hydrogen bond donors: 2	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.