MMsINC Database Search


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MMsINC code: MMs02851026

Type: Ionized
Formula: C₁₂H₂₀N₅O₂S+

SMILES:

S(CC[NH+](C)C)c1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C12H19N5O2S/c1-14(2)6-7-20-11-13-9-8(15(11)3)10(18)17(5)12(19)16(9)4/h6-7H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.8254 kcal/mol

Physical Properties
Molecular Weight: 298.391 g/mol	logS: -2.18497	SlogP: -0.3423	Reactive groups: 0

Topological Properties
Globularity: 0.0402506	Sterimol/B1: 2.02496	Sterimol/B2: 2.95681	Sterimol/B3: 3.90706
Sterimol/B4: 8.38542	Sterimol/L: 15.7815

Surface and Volume Properties
Accessible surface: 544.875	Positive charged surface: 463.296	Negative charged surface: 81.5794	Volume: 282.125
Hydrophobic surface: 361.071	Hydrophilic surface: 183.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02851025
PUBCHEM-ZINC02014314