MMsINC Database Search


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MMsINC code: MMs00234208

Type: Neutral
Formula: C₁₉H₁₈N₆O₂S

SMILES:

S(c1nc2N(C)C(=O)NC(=O)c2n1Cc1ccc(cc1)C)c1nc(ccn1)C

InChI:

InChI=1/C19H18N6O2S/c1-11-4-6-13(7-5-11)10-25-14-15(24(3)18(27)23-16(14)26)22-19(25)28-17-20-9-8-12(2)21-17/h4-9H,10H2,1-3H3,(H,23,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1616 kcal/mol

Physical Properties
Molecular Weight: 394.459 g/mol	logS: -6.30113	SlogP: 3.05544	Reactive groups: 0

Topological Properties
Globularity: 0.100292	Sterimol/B1: 2.16113	Sterimol/B2: 2.51924	Sterimol/B3: 5.84248
Sterimol/B4: 10.3359	Sterimol/L: 15.2222

Surface and Volume Properties
Accessible surface: 626.25	Positive charged surface: 404.31	Negative charged surface: 221.94	Volume: 356.125
Hydrophobic surface: 462.814	Hydrophilic surface: 163.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.