MMsINC Database Search


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MMsINC code: MMs01988414

Type: Neutral
Formula: C₁₅H₁₇N₅O₃S₂

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=S)NC(=O)C)cc1

InChI:

InChI=1/C15H17N5O3S2/c1-9-8-10(2)17-14(16-9)20-25(22,23)13-6-4-12(5-7-13)19-15(24)18-11(3)21/h4-8H,1-3H3,(H,16,17,20)(H2,18,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9182 kcal/mol

Physical Properties
Molecular Weight: 379.465 g/mol	logS: -4.85104	SlogP: 1.72714	Reactive groups: 0

Topological Properties
Globularity: 0.0622778	Sterimol/B1: 2.21884	Sterimol/B2: 2.7228	Sterimol/B3: 5.40143
Sterimol/B4: 8.12528	Sterimol/L: 18.6436

Surface and Volume Properties
Accessible surface: 597.169	Positive charged surface: 333.898	Negative charged surface: 263.271	Volume: 325.125
Hydrophobic surface: 362.907	Hydrophilic surface: 234.262

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.