MMsINC Database Search


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MMsINC code: MMs00579927

Type: Neutral
Formula: C₂₂H₁₃N₇S

SMILES:

S1c2n(N=C1c1cc(nc3c1cccc3)-c1ccccc1)c(nn2)-c1nccnc1

InChI:

InChI=1/C22H13N7S/c1-2-6-14(7-3-1)18-12-16(15-8-4-5-9-17(15)25-18)21-28-29-20(26-27-22(29)30-21)19-13-23-10-11-24-19/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.259 kcal/mol

Physical Properties
Molecular Weight: 407.461 g/mol	logS: -6.53746	SlogP: 4.2659	Reactive groups: 0

Topological Properties
Globularity: 2.06931e-07	Sterimol/B1: 2.17438	Sterimol/B2: 2.19562	Sterimol/B3: 4.63401
Sterimol/B4: 7.71295	Sterimol/L: 18.7548

Surface and Volume Properties
Accessible surface: 633.486	Positive charged surface: 337.668	Negative charged surface: 284.747	Volume: 366.375
Hydrophobic surface: 510.396	Hydrophilic surface: 123.09

Pharmacophoric Properties
Hydrogen bond donors: 0	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.