MMsINC Database Search


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MMsINC code: MMs02631833

Type: Neutral
Formula: C₁₃H₁₅N₃S₂

SMILES:

s1cccc1CN(Cc1cccnc1)C(=S)NC

InChI:

InChI=1/C13H15N3S2/c1-14-13(17)16(10-12-5-3-7-18-12)9-11-4-2-6-15-8-11/h2-8H,9-10H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4461 kcal/mol

Physical Properties
Molecular Weight: 277.416 g/mol	logS: -3.03625	SlogP: 3.1824	Reactive groups: 0

Topological Properties
Globularity: 0.107678	Sterimol/B1: 1.99268	Sterimol/B2: 2.9464	Sterimol/B3: 4.28568
Sterimol/B4: 8.48385	Sterimol/L: 14.3029

Surface and Volume Properties
Accessible surface: 483.046	Positive charged surface: 299.995	Negative charged surface: 183.051	Volume: 264.125
Hydrophobic surface: 401.942	Hydrophilic surface: 81.104

Pharmacophoric Properties
Hydrogen bond donors: 1	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.