MMsINC Database Search


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MMsINC code: MMs01842700

Type: Neutral
Formula: C₁₈H₁₇N₇O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)N)c1nnc(n1CC=C)-c1nccnc1

InChI:

InChI=1/C18H17N7O2S/c1-2-9-25-17(14-10-20-7-8-21-14)23-24-18(25)28-11-15(26)22-13-5-3-12(4-6-13)16(19)27/h2-8,10H,1,9,11H2,(H2,19,27)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8905 kcal/mol

Physical Properties
Molecular Weight: 395.447 g/mol	logS: -4.38349	SlogP: 2.0172	Reactive groups: 0

Topological Properties
Globularity: 0.0228286	Sterimol/B1: 2.097	Sterimol/B2: 2.46973	Sterimol/B3: 4.27533
Sterimol/B4: 7.60034	Sterimol/L: 21.8876

Surface and Volume Properties
Accessible surface: 661.817	Positive charged surface: 427.062	Negative charged surface: 234.755	Volume: 356
Hydrophobic surface: 376.043	Hydrophilic surface: 285.774

Pharmacophoric Properties
Hydrogen bond donors: 2	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.