MMsINC Database Search


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MMsINC code: MMs00302670

Type: Neutral
Formula: C₁₈H₁₇N₅O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1NC(=O)CSc1nc2cccnc2n1C

InChI:

InChI=1/C18H17N5O2S2/c1-3-25-11-6-7-12-14(9-11)27-17(20-12)22-15(24)10-26-18-21-13-5-4-8-19-16(13)23(18)2/h4-9H,3,10H2,1-2H3,(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1692 kcal/mol

Physical Properties
Molecular Weight: 399.499 g/mol	logS: -6.96152	SlogP: 4.0667	Reactive groups: 0

Topological Properties
Globularity: 0.00357531	Sterimol/B1: 2.3762	Sterimol/B2: 2.50641	Sterimol/B3: 4.59366
Sterimol/B4: 4.93697	Sterimol/L: 23.5782

Surface and Volume Properties
Accessible surface: 671.868	Positive charged surface: 442.507	Negative charged surface: 229.361	Volume: 354.625
Hydrophobic surface: 504.176	Hydrophilic surface: 167.692

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.