MMsINC Database Search


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MMsINC code: MMs01187098

Type: Neutral
Formula: C₂₂H₂₅N₅OS

SMILES:

S(Cc1cc(ccc1)C(=O)NCc1ncccc1)c1nc(cc(n1)N(C)C)CC

InChI:

InChI=1/C22H25N5OS/c1-4-18-13-20(27(2)3)26-22(25-18)29-15-16-8-7-9-17(12-16)21(28)24-14-19-10-5-6-11-23-19/h5-13H,4,14-15H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5097 kcal/mol

Physical Properties
Molecular Weight: 407.542 g/mol	logS: -5.24142	SlogP: 4.25507	Reactive groups: 0

Topological Properties
Globularity: 0.0424301	Sterimol/B1: 2.26305	Sterimol/B2: 3.96869	Sterimol/B3: 4.9155
Sterimol/B4: 9.22861	Sterimol/L: 21.3988

Surface and Volume Properties
Accessible surface: 746.91	Positive charged surface: 511.943	Negative charged surface: 234.967	Volume: 401
Hydrophobic surface: 598.735	Hydrophilic surface: 148.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.